ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate

C20H22N4O3S — CID 1397027

IUPACethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C20H22N4O3S/c1-4-20(3)10-12-8-6-7-9-13(12)16-15(20)17(26)24-18(21-16)22-23-19(24)28-11-14(25)27-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,21,22)/t20-/m0/s1
InChIKeyQNGJMQMZPDVAKP-FQEVSTJZSA-N
MW398.49 g/mol
LogP2.96
Rot. Bonds5

About ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate

ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate (PubChem CID 1397027) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
PubChem CID1397027
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Nameethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate
SMILESCCOC(=O)CSc1n[nH]c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3
InChIInChI=1S/C20H22N4O3S/c1-4-20(3)10-12-8-6-7-9-13(12)16-15(20)17(26)24-18(21-16)22-23-19(24)28-11-14(25)27-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,21,22)/t20-/m0/s1
InChIKeyQNGJMQMZPDVAKP-FQEVSTJZSA-N
XLogP2.96
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate?
The IUPAC name of ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate (CID 1397027) is ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate.
What is the SMILES notation for ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate?
The canonical SMILES for ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate is CCOC(=O)CSc1n[nH]c2nc3c(c(=O)n12)[C@@](C)(CC)Cc1ccccc1-3.
What is the InChIKey of ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate?
The InChIKey is QNGJMQMZPDVAKP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-4-20(3)10-12-8-6-7-9-13(12)16-15(20)17(26)24-18(21-16)22-23-19(24)28-11-14(25)27-5-2/h6-9H,4-5,10-11H2,1-3H3,(H,21,22)/t20-/m0/s1.
What are the key properties of ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate?
ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate has a molecular weight of 398.49 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(9S)-9-ethyl-9-methyl-11-oxo-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaen-13-yl]sulfanyl]acetate is sourced from PubChem (CID 1397027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).